Zobrazeno 1 - 10
of 234
pro vyhledávání: '"Harvey, Allan H."'
Autor:
Garberoglio, Giovanni, Harvey, Allan H., Lang, Jakub, Przybytek, Michal, Lesiuk, Michal, Jeziorski, Bogumil
We develop a surface for the electric dipole moment of three interacting helium atoms and use it, together with state-of-the-art potential and polarizability surfaces, to compute the third dielectric virial coefficient, $C_\varepsilon$, for both $^4$
Externí odkaz:
http://arxiv.org/abs/2408.03176
Publikováno v:
J. Chem. Phys. 160, 244305 (2024)
Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both $^4$He and $^3$He. For the third density virial coefficient $C(T)$, uncertainties hav
Externí odkaz:
http://arxiv.org/abs/2405.04353
Publikováno v:
J. Chem. Phys. 160, 024309 (2024)
We present a complete calculation, fully accounting for quantum effects and for molecular flexibility, of the first dielectric virial coefficient of water and its isotopologues. The contribution of the electronic polarizability is computed from a sta
Externí odkaz:
http://arxiv.org/abs/2311.09722
Autor:
Garberoglio, Giovanni, Gaiser, Christof, Gavioso, Roberto M., Harvey, Allan H., Hellmann, Robert, Jeziorski, Bogumił, Meier, Karsten, Moldover, Michael R., Pitre, Laurent, Szalewicz, Krzysztof, Underwood, Robin
Publikováno v:
J. Phys. Chem. Ref. Data 52, 031502 (2023)
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical quantities
Externí odkaz:
http://arxiv.org/abs/2304.14308
Publikováno v:
J. Chem. Phys. 155, 234103 (2021)
We present the first framework for fully quantum calculation of the third dielectric virial coefficient $C_\varepsilon(T)$ of noble gases, including exchange effects. The quantum effects are taken into account with the path-integral Monte Carlo metho
Externí odkaz:
http://arxiv.org/abs/2111.02691
Publikováno v:
J. Chem. Phys. 154, 104107 (2021)
We use the path-integral Monte Carlo (PIMC) method and state-of-the-art two-body and three-body potentials to calculate the fourth virial coefficients $D(T)$ of $^4$He and $^3$He as functions of temperature from 2.6K to 2000K. We derive expressions f
Externí odkaz:
http://arxiv.org/abs/2101.02624
Publikováno v:
Journal of Chemical Physics; 1/14/2024, Vol. 160 Issue 2, p1-14, 14p
Akademický článek
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Akademický článek
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Publikováno v:
Journal of Chemical Physics; 1/14/2023, Vol. 158 Issue 2, p1-8, 8p